N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-nitrobenzamide

C26H25N5O3S — CID 3956188

About N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-nitrobenzamide

N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-nitrobenzamide (PubChem CID 3956188) has the molecular formula C26H25N5O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-nitrobenzamide
• PubChem CID: 3956188
• Molecular Formula: C26H25N5O3S
• Molecular Weight: 487.59 g/mol
• Exact Mass: 487.17
• IUPAC Name: N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-nitrobenzamide
• SMILES: Cc1ccc(-n2c(SCc3cccc(C)c3)nnc2C(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C26H25N5O3S/c1-17-10-12-22(13-11-17)30-24(28-29-26(30)35-16-20-7-4-6-18(2)14-20)19(3)27-25(32)21-8-5-9-23(15-21)31(33)34/h4-15,19H,16H2,1-3H3,(H,27,32)
• InChIKey: RTXULBJBSRFLFJ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 102.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.59
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-nitrobenzamide?

The IUPAC name of N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-nitrobenzamide (CID 3956188) is N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-nitrobenzamide.

What is the SMILES notation for N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-nitrobenzamide?

The canonical SMILES for N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-nitrobenzamide is Cc1ccc(-n2c(SCc3cccc(C)c3)nnc2C(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1.

What is the InChIKey of N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-nitrobenzamide?

The InChIKey is RTXULBJBSRFLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3S/c1-17-10-12-22(13-11-17)30-24(28-29-26(30)35-16-20-7-4-6-18(2)14-20)19(3)27-25(32)21-8-5-9-23(15-21)31(33)34/h4-15,19H,16H2,1-3H3,(H,27,32).

What are the key properties of N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-nitrobenzamide?

N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-nitrobenzamide has a molecular weight of 487.59 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(4-methylphenyl)-5-[(3-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]-3-nitrobenzamide is sourced from PubChem (CID 3956188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).